USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 SER OG : rot 126:sc= 0.167 USER MOD Set 1.2: A 21 LYS NZ :NH3+ -165:sc= 0.259 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0173) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -48:sc= 0.00796 USER MOD Single : A 19 SER OG : rot 61:sc=-0.00965 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 150:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.142 -10.340 -8.949 1.00 0.00 N ATOM 2 CA ALA A 1 -1.341 -10.211 -8.991 1.00 0.00 C ATOM 3 C ALA A 1 -1.917 -9.954 -7.599 1.00 0.00 C ATOM 4 O ALA A 1 -2.724 -9.043 -7.414 1.00 0.00 O ATOM 5 CB ALA A 1 -1.966 -11.461 -9.600 1.00 0.00 C ATOM 0 H1 ALA A 1 0.503 -10.514 -9.909 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.556 -9.462 -8.577 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.404 -11.135 -8.332 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.584 -9.353 -9.618 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.050 -11.351 -9.624 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.593 -11.597 -10.615 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.702 -12.330 -8.997 1.00 0.00 H new ATOM 13 N ALA A 2 -1.500 -10.762 -6.619 1.00 0.00 N ATOM 14 CA ALA A 2 -1.982 -10.620 -5.247 1.00 0.00 C ATOM 15 C ALA A 2 -1.396 -9.377 -4.580 1.00 0.00 C ATOM 16 O ALA A 2 -0.182 -9.271 -4.401 1.00 0.00 O ATOM 17 CB ALA A 2 -1.647 -11.864 -4.434 1.00 0.00 C ATOM 0 H ALA A 2 -0.830 -11.520 -6.753 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.065 -10.504 -5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.013 -11.742 -3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.121 -12.734 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.567 -12.007 -4.417 1.00 0.00 H new ATOM 23 N CYS A 3 -2.270 -8.443 -4.212 1.00 0.00 N ATOM 24 CA CYS A 3 -1.843 -7.208 -3.560 1.00 0.00 C ATOM 25 C CYS A 3 -1.702 -7.410 -2.053 1.00 0.00 C ATOM 26 O CYS A 3 -2.700 -7.575 -1.347 1.00 0.00 O ATOM 27 CB CYS A 3 -2.840 -6.079 -3.843 1.00 0.00 C ATOM 28 SG CYS A 3 -2.139 -4.403 -3.694 1.00 0.00 S ATOM 0 H CYS A 3 -3.277 -8.518 -4.354 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.870 -6.932 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.238 -6.205 -4.850 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.680 -6.171 -3.155 1.00 0.00 H new ATOM 33 N TYR A 4 -0.464 -7.385 -1.565 1.00 0.00 N ATOM 34 CA TYR A 4 -0.207 -7.553 -0.139 1.00 0.00 C ATOM 35 C TYR A 4 -0.057 -6.197 0.526 1.00 0.00 C ATOM 36 O TYR A 4 0.866 -5.450 0.212 1.00 0.00 O ATOM 37 CB TYR A 4 1.059 -8.378 0.097 1.00 0.00 C ATOM 38 CG TYR A 4 0.792 -9.834 0.398 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.476 -10.730 -0.614 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.855 -10.310 1.701 1.00 0.00 C ATOM 41 CE1 TYR A 4 0.233 -12.062 -0.336 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.614 -11.638 1.988 1.00 0.00 C ATOM 43 CZ TYR A 4 0.303 -12.511 0.967 1.00 0.00 C ATOM 44 OH TYR A 4 0.061 -13.837 1.248 1.00 0.00 O ATOM 0 H TYR A 4 0.372 -7.251 -2.133 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.054 -8.083 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.695 -8.310 -0.785 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.616 -7.942 0.926 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.419 -10.381 -1.634 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.097 -9.629 2.504 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.010 -12.748 -1.134 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.669 -11.992 3.007 1.00 0.00 H new ATOM 0 HH TYR A 4 0.152 -13.989 2.212 1.00 0.00 H new ATOM 54 N SER A 5 -0.962 -5.879 1.441 1.00 0.00 N ATOM 55 CA SER A 5 -0.912 -4.600 2.140 1.00 0.00 C ATOM 56 C SER A 5 0.390 -4.440 2.924 1.00 0.00 C ATOM 57 O SER A 5 0.816 -3.320 3.188 1.00 0.00 O ATOM 58 CB SER A 5 -2.103 -4.455 3.090 1.00 0.00 C ATOM 59 OG SER A 5 -3.336 -4.576 2.398 1.00 0.00 O ATOM 0 H SER A 5 -1.736 -6.484 1.716 1.00 0.00 H new ATOM 0 HA SER A 5 -0.958 -3.817 1.383 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.045 -5.216 3.868 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.057 -3.486 3.588 1.00 0.00 H new ATOM 0 HG SER A 5 -3.883 -5.269 2.823 1.00 0.00 H new ATOM 65 N SER A 6 1.026 -5.558 3.279 1.00 0.00 N ATOM 66 CA SER A 6 2.287 -5.509 4.014 1.00 0.00 C ATOM 67 C SER A 6 3.431 -5.190 3.057 1.00 0.00 C ATOM 68 O SER A 6 4.318 -4.391 3.369 1.00 0.00 O ATOM 69 CB SER A 6 2.548 -6.841 4.727 1.00 0.00 C ATOM 70 OG SER A 6 3.527 -6.695 5.744 1.00 0.00 O ATOM 0 H SER A 6 0.691 -6.499 3.071 1.00 0.00 H new ATOM 0 HA SER A 6 2.223 -4.724 4.768 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.620 -7.212 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.880 -7.585 4.003 1.00 0.00 H new ATOM 0 HG SER A 6 3.673 -7.559 6.184 1.00 0.00 H new ATOM 76 N ASP A 7 3.381 -5.804 1.877 1.00 0.00 N ATOM 77 CA ASP A 7 4.391 -5.584 0.850 1.00 0.00 C ATOM 78 C ASP A 7 4.176 -4.237 0.191 1.00 0.00 C ATOM 79 O ASP A 7 5.120 -3.469 -0.012 1.00 0.00 O ATOM 80 CB ASP A 7 4.314 -6.689 -0.204 1.00 0.00 C ATOM 81 CG ASP A 7 5.682 -7.194 -0.618 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.294 -6.583 -1.521 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.144 -8.199 -0.036 1.00 0.00 O ATOM 0 H ASP A 7 2.647 -6.460 1.610 1.00 0.00 H new ATOM 0 HA ASP A 7 5.376 -5.601 1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.727 -7.520 0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.788 -6.313 -1.082 1.00 0.00 H new ATOM 88 N CYS A 8 2.921 -3.953 -0.119 1.00 0.00 N ATOM 89 CA CYS A 8 2.545 -2.710 -0.730 1.00 0.00 C ATOM 90 C CYS A 8 2.804 -1.558 0.233 1.00 0.00 C ATOM 91 O CYS A 8 3.194 -0.466 -0.181 1.00 0.00 O ATOM 92 CB CYS A 8 1.083 -2.787 -1.121 1.00 0.00 C ATOM 93 SG CYS A 8 0.695 -1.915 -2.668 1.00 0.00 S ATOM 0 H CYS A 8 2.140 -4.587 0.051 1.00 0.00 H new ATOM 0 HA CYS A 8 3.141 -2.530 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.798 -3.834 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.478 -2.369 -0.317 1.00 0.00 H new ATOM 98 N ARG A 9 2.620 -1.825 1.530 1.00 0.00 N ATOM 99 CA ARG A 9 2.877 -0.826 2.554 1.00 0.00 C ATOM 100 C ARG A 9 4.334 -0.391 2.472 1.00 0.00 C ATOM 101 O ARG A 9 4.635 0.805 2.508 1.00 0.00 O ATOM 102 CB ARG A 9 2.587 -1.383 3.945 1.00 0.00 C ATOM 103 CG ARG A 9 3.281 -0.615 5.052 1.00 0.00 C ATOM 104 CD ARG A 9 2.372 -0.420 6.253 1.00 0.00 C ATOM 105 NE ARG A 9 2.445 -1.542 7.187 1.00 0.00 N ATOM 106 CZ ARG A 9 1.888 -1.539 8.398 1.00 0.00 C ATOM 107 NH1 ARG A 9 1.215 -0.474 8.828 1.00 0.00 N ATOM 108 NH2 ARG A 9 2.005 -2.607 9.185 1.00 0.00 N ATOM 0 H ARG A 9 2.295 -2.723 1.888 1.00 0.00 H new ATOM 0 HA ARG A 9 2.220 0.027 2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.511 -1.366 4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.900 -2.426 3.984 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.180 -1.150 5.358 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.601 0.357 4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.647 0.499 6.770 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.344 -0.299 5.913 1.00 0.00 H new ATOM 0 HE ARG A 9 2.952 -2.377 6.895 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.123 0.347 8.230 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.791 -0.479 9.756 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.520 -3.425 8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.579 -2.606 10.112 1.00 0.00 H new ATOM 122 N VAL A 10 5.237 -1.370 2.334 1.00 0.00 N ATOM 123 CA VAL A 10 6.658 -1.070 2.218 1.00 0.00 C ATOM 124 C VAL A 10 6.901 -0.188 0.997 1.00 0.00 C ATOM 125 O VAL A 10 7.757 0.697 1.019 1.00 0.00 O ATOM 126 CB VAL A 10 7.508 -2.356 2.106 1.00 0.00 C ATOM 127 CG1 VAL A 10 8.991 -2.026 2.017 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.235 -3.287 3.282 1.00 0.00 C ATOM 0 H VAL A 10 5.007 -2.363 2.301 1.00 0.00 H new ATOM 0 HA VAL A 10 6.962 -0.545 3.124 1.00 0.00 H new ATOM 0 HB VAL A 10 7.221 -2.868 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.565 -2.949 1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.174 -1.409 1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.297 -1.483 2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.844 -4.186 3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.486 -2.780 4.214 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.180 -3.562 3.291 1.00 0.00 H new ATOM 138 N LYS A 11 6.117 -0.423 -0.059 1.00 0.00 N ATOM 139 CA LYS A 11 6.224 0.366 -1.278 1.00 0.00 C ATOM 140 C LYS A 11 5.824 1.814 -1.015 1.00 0.00 C ATOM 141 O LYS A 11 6.382 2.733 -1.610 1.00 0.00 O ATOM 142 CB LYS A 11 5.352 -0.224 -2.391 1.00 0.00 C ATOM 143 CG LYS A 11 5.630 -1.689 -2.684 1.00 0.00 C ATOM 144 CD LYS A 11 5.116 -2.087 -4.058 1.00 0.00 C ATOM 145 CE LYS A 11 5.392 -3.552 -4.360 1.00 0.00 C ATOM 146 NZ LYS A 11 6.841 -3.811 -4.598 1.00 0.00 N ATOM 0 H LYS A 11 5.405 -1.152 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 11 7.264 0.340 -1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.304 -0.112 -2.115 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.505 0.353 -3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.702 -1.876 -2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.157 -2.310 -1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.044 -1.900 -4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.588 -1.464 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.046 -4.165 -3.528 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.821 -3.855 -5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.976 -4.807 -4.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.182 -3.196 -5.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.377 -3.611 -3.729 1.00 0.00 H new ATOM 160 N CYS A 12 4.875 2.016 -0.101 1.00 0.00 N ATOM 161 CA CYS A 12 4.439 3.364 0.246 1.00 0.00 C ATOM 162 C CYS A 12 5.475 4.020 1.153 1.00 0.00 C ATOM 163 O CYS A 12 5.851 5.173 0.944 1.00 0.00 O ATOM 164 CB CYS A 12 3.070 3.358 0.935 1.00 0.00 C ATOM 165 SG CYS A 12 1.672 2.901 -0.146 1.00 0.00 S ATOM 0 H CYS A 12 4.399 1.270 0.407 1.00 0.00 H new ATOM 0 HA CYS A 12 4.342 3.934 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.104 2.663 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.883 4.349 1.349 1.00 0.00 H new ATOM 170 N VAL A 13 5.953 3.269 2.147 1.00 0.00 N ATOM 171 CA VAL A 13 6.963 3.774 3.070 1.00 0.00 C ATOM 172 C VAL A 13 8.227 4.188 2.314 1.00 0.00 C ATOM 173 O VAL A 13 8.904 5.145 2.695 1.00 0.00 O ATOM 174 CB VAL A 13 7.314 2.718 4.140 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.463 3.192 5.021 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.092 2.383 4.983 1.00 0.00 C ATOM 0 H VAL A 13 5.656 2.311 2.331 1.00 0.00 H new ATOM 0 HA VAL A 13 6.547 4.649 3.570 1.00 0.00 H new ATOM 0 HB VAL A 13 7.637 1.812 3.627 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.689 2.429 5.766 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.344 3.370 4.405 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.179 4.116 5.524 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.360 1.637 5.731 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.735 3.285 5.481 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.305 1.987 4.341 1.00 0.00 H new ATOM 186 N ALA A 14 8.531 3.467 1.233 1.00 0.00 N ATOM 187 CA ALA A 14 9.703 3.756 0.412 1.00 0.00 C ATOM 188 C ALA A 14 9.404 4.818 -0.649 1.00 0.00 C ATOM 189 O ALA A 14 10.322 5.460 -1.163 1.00 0.00 O ATOM 190 CB ALA A 14 10.200 2.489 -0.256 1.00 0.00 C ATOM 0 H ALA A 14 7.977 2.675 0.907 1.00 0.00 H new ATOM 0 HA ALA A 14 10.477 4.148 1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.074 2.718 -0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.470 1.758 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.413 2.079 -0.890 1.00 0.00 H new ATOM 196 N MET A 15 8.122 5.005 -0.976 1.00 0.00 N ATOM 197 CA MET A 15 7.728 5.994 -1.979 1.00 0.00 C ATOM 198 C MET A 15 7.369 7.330 -1.325 1.00 0.00 C ATOM 199 O MET A 15 6.759 8.194 -1.956 1.00 0.00 O ATOM 200 CB MET A 15 6.543 5.484 -2.804 1.00 0.00 C ATOM 201 CG MET A 15 6.918 4.411 -3.812 1.00 0.00 C ATOM 202 SD MET A 15 7.692 5.089 -5.294 1.00 0.00 S ATOM 203 CE MET A 15 7.725 3.640 -6.347 1.00 0.00 C ATOM 0 H MET A 15 7.346 4.488 -0.563 1.00 0.00 H new ATOM 0 HA MET A 15 8.580 6.151 -2.641 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.785 5.087 -2.128 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.091 6.324 -3.332 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.599 3.700 -3.344 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.024 3.856 -4.095 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.177 3.897 -7.305 1.00 0.00 H new ATOM 0 HE2 MET A 15 8.311 2.855 -5.868 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.707 3.285 -6.509 1.00 0.00 H new ATOM 213 N GLY A 16 7.766 7.501 -0.061 1.00 0.00 N ATOM 214 CA GLY A 16 7.493 8.742 0.647 1.00 0.00 C ATOM 215 C GLY A 16 6.164 8.735 1.387 1.00 0.00 C ATOM 216 O GLY A 16 5.371 9.669 1.253 1.00 0.00 O ATOM 0 H GLY A 16 8.271 6.801 0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.296 8.930 1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.500 9.567 -0.065 1.00 0.00 H new ATOM 220 N PHE A 17 5.925 7.689 2.176 1.00 0.00 N ATOM 221 CA PHE A 17 4.687 7.568 2.948 1.00 0.00 C ATOM 222 C PHE A 17 4.954 6.891 4.296 1.00 0.00 C ATOM 223 O PHE A 17 6.080 6.476 4.576 1.00 0.00 O ATOM 224 CB PHE A 17 3.632 6.779 2.161 1.00 0.00 C ATOM 225 CG PHE A 17 3.218 7.427 0.870 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.180 8.338 0.849 1.00 0.00 C ATOM 227 CD2 PHE A 17 3.863 7.122 -0.317 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.788 8.937 -0.333 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.477 7.717 -1.503 1.00 0.00 C ATOM 230 CZ PHE A 17 2.438 8.626 -1.511 1.00 0.00 C ATOM 0 H PHE A 17 6.573 6.911 2.298 1.00 0.00 H new ATOM 0 HA PHE A 17 4.305 8.572 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.023 5.784 1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.750 6.647 2.788 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.669 8.585 1.768 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.676 6.412 -0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.974 9.647 -0.335 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.987 7.471 -2.422 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.134 9.093 -2.436 1.00 0.00 H new ATOM 240 N SER A 18 3.915 6.785 5.127 1.00 0.00 N ATOM 241 CA SER A 18 4.045 6.157 6.446 1.00 0.00 C ATOM 242 C SER A 18 3.314 4.811 6.518 1.00 0.00 C ATOM 243 O SER A 18 3.315 4.155 7.562 1.00 0.00 O ATOM 244 CB SER A 18 3.520 7.096 7.534 1.00 0.00 C ATOM 245 OG SER A 18 4.138 6.831 8.782 1.00 0.00 O ATOM 0 H SER A 18 2.977 7.124 4.912 1.00 0.00 H new ATOM 0 HA SER A 18 5.105 5.965 6.611 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.706 8.131 7.246 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.440 6.980 7.628 1.00 0.00 H new ATOM 0 HG SER A 18 4.118 5.867 8.959 1.00 0.00 H new ATOM 251 N SER A 19 2.703 4.397 5.409 1.00 0.00 N ATOM 252 CA SER A 19 1.977 3.125 5.349 1.00 0.00 C ATOM 253 C SER A 19 1.327 2.929 3.984 1.00 0.00 C ATOM 254 O SER A 19 1.355 3.821 3.137 1.00 0.00 O ATOM 255 CB SER A 19 0.898 3.055 6.439 1.00 0.00 C ATOM 256 OG SER A 19 1.270 2.150 7.466 1.00 0.00 O ATOM 0 H SER A 19 2.695 4.925 4.536 1.00 0.00 H new ATOM 0 HA SER A 19 2.704 2.330 5.515 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.740 4.047 6.863 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.049 2.742 5.999 1.00 0.00 H new ATOM 0 HG SER A 19 2.102 2.454 7.885 1.00 0.00 H new ATOM 262 N GLY A 20 0.737 1.755 3.787 1.00 0.00 N ATOM 263 CA GLY A 20 0.072 1.450 2.538 1.00 0.00 C ATOM 264 C GLY A 20 -0.754 0.183 2.637 1.00 0.00 C ATOM 265 O GLY A 20 -0.411 -0.724 3.394 1.00 0.00 O ATOM 0 H GLY A 20 0.709 1.005 4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.572 2.283 2.256 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.815 1.339 1.748 1.00 0.00 H new ATOM 269 N LYS A 21 -1.855 0.122 1.893 1.00 0.00 N ATOM 270 CA LYS A 21 -2.725 -1.042 1.929 1.00 0.00 C ATOM 271 C LYS A 21 -3.012 -1.592 0.548 1.00 0.00 C ATOM 272 O LYS A 21 -2.588 -1.049 -0.466 1.00 0.00 O ATOM 273 CB LYS A 21 -4.050 -0.704 2.601 1.00 0.00 C ATOM 274 CG LYS A 21 -3.907 -0.318 4.050 1.00 0.00 C ATOM 275 CD LYS A 21 -3.784 -1.531 4.960 1.00 0.00 C ATOM 276 CE LYS A 21 -5.127 -2.222 5.151 1.00 0.00 C ATOM 277 NZ LYS A 21 -5.055 -3.682 4.857 1.00 0.00 N ATOM 0 H LYS A 21 -2.162 0.862 1.262 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.194 -1.803 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.524 0.115 2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.716 -1.564 2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.028 0.315 4.170 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.770 0.275 4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.068 -2.235 4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.391 -1.222 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.467 -2.076 6.176 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.868 -1.758 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.017 -4.062 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.523 -3.833 3.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.575 -4.170 5.639 1.00 0.00 H new ATOM 291 N CYS A 22 -3.755 -2.678 0.552 1.00 0.00 N ATOM 292 CA CYS A 22 -4.159 -3.365 -0.661 1.00 0.00 C ATOM 293 C CYS A 22 -5.619 -3.801 -0.563 1.00 0.00 C ATOM 294 O CYS A 22 -6.026 -4.427 0.418 1.00 0.00 O ATOM 295 CB CYS A 22 -3.273 -4.584 -0.874 1.00 0.00 C ATOM 296 SG CYS A 22 -1.698 -4.226 -1.720 1.00 0.00 S ATOM 0 H CYS A 22 -4.101 -3.115 1.406 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.053 -2.684 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.058 -5.036 0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.825 -5.323 -1.455 1.00 0.00 H new ATOM 301 N ILE A 23 -6.399 -3.459 -1.580 1.00 0.00 N ATOM 302 CA ILE A 23 -7.804 -3.796 -1.626 1.00 0.00 C ATOM 303 C ILE A 23 -8.054 -4.828 -2.739 1.00 0.00 C ATOM 304 O ILE A 23 -7.150 -5.601 -3.065 1.00 0.00 O ATOM 305 CB ILE A 23 -8.625 -2.499 -1.828 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.053 -2.677 -1.321 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.599 -2.035 -3.279 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.312 -1.948 -0.023 1.00 0.00 C ATOM 0 H ILE A 23 -6.069 -2.940 -2.394 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.122 -4.252 -0.689 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.155 -1.713 -1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.749 -2.318 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.254 -3.739 -1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.186 -1.122 -3.380 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.570 -1.839 -3.580 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.022 -2.811 -3.917 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.344 -2.112 0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.638 -2.324 0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.141 -0.881 -0.165 1.00 0.00 H new ATOM 320 N ASN A 24 -9.261 -4.848 -3.318 1.00 0.00 N ATOM 321 CA ASN A 24 -9.598 -5.785 -4.385 1.00 0.00 C ATOM 322 C ASN A 24 -8.433 -5.976 -5.354 1.00 0.00 C ATOM 323 O ASN A 24 -8.099 -7.100 -5.731 1.00 0.00 O ATOM 324 CB ASN A 24 -10.809 -5.269 -5.159 1.00 0.00 C ATOM 325 CG ASN A 24 -12.014 -6.181 -5.035 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.277 -7.003 -5.911 1.00 0.00 O ATOM 327 ND2 ASN A 24 -12.753 -6.039 -3.940 1.00 0.00 N ATOM 0 H ASN A 24 -10.022 -4.220 -3.060 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.824 -6.746 -3.924 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.071 -4.276 -4.795 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.545 -5.164 -6.211 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.576 -6.625 -3.801 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.497 -5.344 -3.239 1.00 0.00 H new ATOM 334 N SER A 25 -7.821 -4.861 -5.739 1.00 0.00 N ATOM 335 CA SER A 25 -6.687 -4.858 -6.651 1.00 0.00 C ATOM 336 C SER A 25 -6.118 -3.445 -6.772 1.00 0.00 C ATOM 337 O SER A 25 -5.691 -3.017 -7.846 1.00 0.00 O ATOM 338 CB SER A 25 -7.100 -5.388 -8.028 1.00 0.00 C ATOM 339 OG SER A 25 -5.992 -5.950 -8.714 1.00 0.00 O ATOM 0 H SER A 25 -8.100 -3.931 -5.425 1.00 0.00 H new ATOM 0 HA SER A 25 -5.916 -5.516 -6.250 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.880 -6.141 -7.912 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.525 -4.578 -8.620 1.00 0.00 H new ATOM 0 HG SER A 25 -6.283 -6.282 -9.589 1.00 0.00 H new ATOM 345 N LYS A 26 -6.124 -2.725 -5.649 1.00 0.00 N ATOM 346 CA LYS A 26 -5.621 -1.361 -5.593 1.00 0.00 C ATOM 347 C LYS A 26 -4.863 -1.130 -4.292 1.00 0.00 C ATOM 348 O LYS A 26 -5.161 -1.748 -3.269 1.00 0.00 O ATOM 349 CB LYS A 26 -6.774 -0.360 -5.711 1.00 0.00 C ATOM 350 CG LYS A 26 -7.205 -0.092 -7.144 1.00 0.00 C ATOM 351 CD LYS A 26 -6.893 1.337 -7.565 1.00 0.00 C ATOM 352 CE LYS A 26 -7.826 1.814 -8.670 1.00 0.00 C ATOM 353 NZ LYS A 26 -7.314 1.464 -10.028 1.00 0.00 N ATOM 0 H LYS A 26 -6.477 -3.074 -4.758 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.940 -1.211 -6.430 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.629 -0.735 -5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.476 0.581 -5.248 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.699 -0.788 -7.813 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.275 -0.276 -7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.982 1.998 -6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.860 1.398 -7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.811 1.369 -8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.950 2.894 -8.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.980 1.807 -10.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.385 1.909 -10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.220 0.431 -10.108 1.00 0.00 H new ATOM 367 N CYS A 27 -3.876 -0.249 -4.346 1.00 0.00 N ATOM 368 CA CYS A 27 -3.055 0.064 -3.193 1.00 0.00 C ATOM 369 C CYS A 27 -3.224 1.505 -2.758 1.00 0.00 C ATOM 370 O CYS A 27 -3.173 2.427 -3.572 1.00 0.00 O ATOM 371 CB CYS A 27 -1.595 -0.184 -3.539 1.00 0.00 C ATOM 372 SG CYS A 27 -0.492 -0.376 -2.105 1.00 0.00 S ATOM 0 H CYS A 27 -3.624 0.266 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.371 -0.577 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.529 -1.082 -4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.235 0.645 -4.148 1.00 0.00 H new ATOM 377 N LYS A 28 -3.384 1.686 -1.460 1.00 0.00 N ATOM 378 CA LYS A 28 -3.517 3.013 -0.888 1.00 0.00 C ATOM 379 C LYS A 28 -2.278 3.321 -0.066 1.00 0.00 C ATOM 380 O LYS A 28 -1.725 2.433 0.577 1.00 0.00 O ATOM 381 CB LYS A 28 -4.769 3.109 -0.016 1.00 0.00 C ATOM 382 CG LYS A 28 -4.941 4.451 0.683 1.00 0.00 C ATOM 383 CD LYS A 28 -5.984 5.316 -0.011 1.00 0.00 C ATOM 384 CE LYS A 28 -6.201 6.632 0.725 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.336 6.556 1.689 1.00 0.00 N ATOM 0 H LYS A 28 -3.425 0.927 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.616 3.741 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.645 2.920 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.735 2.321 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.235 4.287 1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.986 4.977 0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.667 5.519 -1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.927 4.772 -0.071 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.290 6.902 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.393 7.424 0.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.447 7.473 2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.211 6.324 1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.142 5.818 2.396 1.00 0.00 H new ATOM 399 N CYS A 29 -1.854 4.571 -0.083 1.00 0.00 N ATOM 400 CA CYS A 29 -0.680 4.976 0.678 1.00 0.00 C ATOM 401 C CYS A 29 -1.086 5.880 1.831 1.00 0.00 C ATOM 402 O CYS A 29 -2.019 6.678 1.716 1.00 0.00 O ATOM 403 CB CYS A 29 0.357 5.676 -0.204 1.00 0.00 C ATOM 404 SG CYS A 29 1.330 4.561 -1.276 1.00 0.00 S ATOM 0 H CYS A 29 -2.300 5.321 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.218 4.072 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.154 6.406 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.043 6.231 0.436 1.00 0.00 H new ATOM 409 N TYR A 30 -0.389 5.726 2.946 1.00 0.00 N ATOM 410 CA TYR A 30 -0.667 6.499 4.144 1.00 0.00 C ATOM 411 C TYR A 30 0.502 7.381 4.529 1.00 0.00 C ATOM 412 O TYR A 30 1.266 7.070 5.441 1.00 0.00 O ATOM 413 CB TYR A 30 -1.022 5.566 5.287 1.00 0.00 C ATOM 414 CG TYR A 30 -2.326 4.868 5.055 1.00 0.00 C ATOM 415 CD1 TYR A 30 -3.513 5.581 5.076 1.00 0.00 C ATOM 416 CD2 TYR A 30 -2.376 3.509 4.802 1.00 0.00 C ATOM 417 CE1 TYR A 30 -4.722 4.955 4.857 1.00 0.00 C ATOM 418 CE2 TYR A 30 -3.572 2.875 4.580 1.00 0.00 C ATOM 419 CZ TYR A 30 -4.747 3.598 4.608 1.00 0.00 C ATOM 420 OH TYR A 30 -5.951 2.966 4.386 1.00 0.00 O ATOM 0 H TYR A 30 0.381 5.065 3.045 1.00 0.00 H new ATOM 0 HA TYR A 30 -1.513 7.153 3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.231 4.826 5.410 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.075 6.134 6.216 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.491 6.644 5.267 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.459 2.938 4.779 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -5.641 5.522 4.880 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.594 1.813 4.384 1.00 0.00 H new ATOM 0 HH TYR A 30 -5.814 2.203 3.787 1.00 0.00 H new ATOM 430 N LYS A 31 0.612 8.490 3.815 1.00 0.00 N ATOM 431 CA LYS A 31 1.671 9.480 4.037 1.00 0.00 C ATOM 432 C LYS A 31 1.948 9.694 5.524 1.00 0.00 C ATOM 433 O LYS A 31 3.137 9.773 5.893 1.00 0.00 O ATOM 434 CB LYS A 31 1.287 10.816 3.400 1.00 0.00 C ATOM 435 CG LYS A 31 2.284 11.300 2.365 1.00 0.00 C ATOM 436 CD LYS A 31 3.423 12.078 3.006 1.00 0.00 C ATOM 437 CE LYS A 31 3.864 13.247 2.135 1.00 0.00 C ATOM 438 NZ LYS A 31 3.276 14.540 2.590 1.00 0.00 N ATOM 439 OXT LYS A 31 0.974 9.788 6.303 1.00 0.00 O ATOM 0 H LYS A 31 -0.029 8.736 3.061 1.00 0.00 H new ATOM 0 HA LYS A 31 2.578 9.092 3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.308 10.718 2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.193 11.569 4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.687 10.446 1.820 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.776 11.932 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.107 12.449 3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.269 11.412 3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.952 13.319 2.149 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.571 13.060 1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.603 15.308 1.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.238 14.482 2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.576 14.733 3.567 1.00 0.00 H new TER 453 LYS A 31